GENERAL INFO

Title: 000232831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.769808090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.9645 0.0032 2.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1589 -71.4345 -62.2809 9.0021 0.0014 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -598.769794653 Eh
Zero-point correction 0.097264 Eh
Thermal correction to Energy 0.106521 Eh
Thermal correction to Enthalpy 0.107465 Eh
Thermal correction to Gibbs Free Energy 0.062409 Eh
Sum of electronic and zero-point Energies -598.672531 Eh
Sum of electronic and thermal Energies -598.663274 Eh
Sum of electronic and thermal Enthalpies -598.662330 Eh
Sum of electronic and thermal Free Energies -598.707386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9960 -2.0342 -0.0028 2.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8757 -70.7625 -62.2807 -8.7266 0.0043 -0.0017

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